1-methyl-5-(2-phenoxyphenyl)-3-[4-(trifluoromethoxy)phenyl]pyrrolo[2,3-b]pyridine;3-(3-methylphenyl)-5-(2-phenoxyphenyl)-1-phenylsulfanylperoxypyrrolo[2,3-b]pyridine;3-(4-methylphenyl)-5-(2-phenoxyphenyl)-1-phenylsulfanylperoxypyrrolo[2,3-b]pyridine

C91H67F3N6O8S2 — CID 90713062

IUPAC1-methyl-5-(2-phenoxyphenyl)-3-[4-(trifluoromethoxy)phenyl]pyrrolo[2,3-b]pyridine;3-(3-methylphenyl)-5-(2-phenoxyphenyl)-1-phenylsulfanylperoxypyrrolo[2,3-b]pyridine;3-(4-methylphenyl)-5-(2-phenoxyphenyl)-1-phenylsulfanylperoxypyrrolo[2,3-b]pyridine
SMILESCc1ccc(-c2cn(OOSc3ccccc3)c3ncc(-c4ccccc4Oc4ccccc4)cc23)cc1.Cc1cccc(-c2cn(OOSc3ccccc3)c3ncc(-c4ccccc4Oc4ccccc4)cc23)c1.Cn1cc(-c2ccc(OC(F)(F)F)cc2)c2cc(-c3ccccc3Oc3ccccc3)cnc21
InChIInChI=1S/2C32H24N2O3S.C27H19F3N2O2/c1-23-11-10-12-24(19-23)30-22-34(36-37-38-27-15-6-3-7-16-27)32-29(30)20-25(21-33-32)28-17-8-9-18-31(28)35-26-13-4-2-5-14-26;1-23-16-18-24(19-17-23)30-22-34(36-37-38-27-12-6-3-7-13-27)32-29(30)20-25(21-33-32)28-14-8-9-15-31(28)35-26-10-4-2-5-11-26;1-32-17-24(18-11-13-21(14-12-18)34-27(28,29)30)23-15-19(16-31-26(23)32)22-9-5-6-10-25(22)33-20-7-3-2-4-8-20/h2*2-22H,1H3;2-17H,1H3
InChIKeyZUKFPPVMGKGSRK-UHFFFAOYSA-N
MW1493.70 g/mol
LogP24.68
Rot. Bonds21

About 1-methyl-5-(2-phenoxyphenyl)-3-[4-(trifluoromethoxy)phenyl]pyrrolo[2,3-b]pyridine;3-(3-methylphenyl)-5-(2-phenoxyphenyl)-1-phenylsulfanylperoxypyrrolo[2,3-b]pyridine;3-(4-methylphenyl)-5-(2-phenoxyphenyl)-1-phenylsulfanylperoxypyrrolo[2,3-b]pyridine

1-methyl-5-(2-phenoxyphenyl)-3-[4-(trifluoromethoxy)phenyl]pyrrolo[2,3-b]pyridine;3-(3-methylphenyl)-5-(2-phenoxyphenyl)-1-phenylsulfanylperoxypyrrolo[2,3-b]pyridine;3-(4-methylphenyl)-5-(2-phenoxyphenyl)-1-phenylsulfanylperoxypyrrolo[2,3-b]pyridine (PubChem CID 90713062) has the molecular formula C91H67F3N6O8S2 and a molecular weight of 1493.70 g/mol. Its IUPAC name is 1-methyl-5-(2-phenoxyphenyl)-3-[4-(trifluoromethoxy)phenyl]pyrrolo[2,3-b]pyridine;3-(3-methylphenyl)-5-(2-phenoxyphenyl)-1-phenylsulfanylperoxypyrrolo[2,3-b]pyridine;3-(4-methylphenyl)-5-(2-phenoxyphenyl)-1-phenylsulfanylperoxypyrrolo[2,3-b]pyridine.

Molecular Properties

Compound Name1-methyl-5-(2-phenoxyphenyl)-3-[4-(trifluoromethoxy)phenyl]pyrrolo[2,3-b]pyridine;3-(3-methylphenyl)-5-(2-phenoxyphenyl)-1-phenylsulfanylperoxypyrrolo[2,3-b]pyridine;3-(4-methylphenyl)-5-(2-phenoxyphenyl)-1-phenylsulfanylperoxypyrrolo[2,3-b]pyridine
PubChem CID90713062
Molecular FormulaC91H67F3N6O8S2
Molecular Weight1493.70 g/mol
Exact Mass1492.44
IUPAC Name1-methyl-5-(2-phenoxyphenyl)-3-[4-(trifluoromethoxy)phenyl]pyrrolo[2,3-b]pyridine;3-(3-methylphenyl)-5-(2-phenoxyphenyl)-1-phenylsulfanylperoxypyrrolo[2,3-b]pyridine;3-(4-methylphenyl)-5-(2-phenoxyphenyl)-1-phenylsulfanylperoxypyrrolo[2,3-b]pyridine
SMILESCc1ccc(-c2cn(OOSc3ccccc3)c3ncc(-c4ccccc4Oc4ccccc4)cc23)cc1.Cc1cccc(-c2cn(OOSc3ccccc3)c3ncc(-c4ccccc4Oc4ccccc4)cc23)c1.Cn1cc(-c2ccc(OC(F)(F)F)cc2)c2cc(-c3ccccc3Oc3ccccc3)cnc21
InChIInChI=1S/2C32H24N2O3S.C27H19F3N2O2/c1-23-11-10-12-24(19-23)30-22-34(36-37-38-27-15-6-3-7-16-27)32-29(30)20-25(21-33-32)28-17-8-9-18-31(28)35-26-13-4-2-5-14-26;1-23-16-18-24(19-17-23)30-22-34(36-37-38-27-12-6-3-7-13-27)32-29(30)20-25(21-33-32)28-14-8-9-15-31(28)35-26-10-4-2-5-11-26;1-32-17-24(18-11-13-21(14-12-18)34-27(28,29)30)23-15-19(16-31-26(23)32)22-9-5-6-10-25(22)33-20-7-3-2-4-8-20/h2*2-22H,1H3;2-17H,1H3
InChIKeyZUKFPPVMGKGSRK-UHFFFAOYSA-N
XLogP24.68
TPSA127.30 Ų
H-Bond Donors
H-Bond Acceptors16
Rotatable Bonds21
Heavy Atoms110
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001493.70
LogP ≤ 524.68
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1016

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'peroxide', 'substructure': 'N/A'}, {'alert_name': 'sulfur_oxygen_single_bond', 'substructure': 'N/A'}

Analyze 1-methyl-5-(2-phenoxyphenyl)-3-[4-(trifluoromethoxy)phenyl]pyrrolo[2,3-b]pyridine;3-(3-methylphenyl)-5-(2-phenoxyphenyl)-1-phenylsulfanylperoxypyrrolo[2,3-b]pyridine;3-(4-methylphenyl)-5-(2-phenoxyphenyl)-1-phenylsulfanylperoxypyrrolo[2,3-b]pyridine with MolForge

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Related Compounds

5-(2-Phenoxyphenyl)-1-phenylsulfanylperoxy-3-[3-(trifluoromethoxy)phenyl]pyrrolo[2,3-b]pyridine
CID 59811948
3-(4-Fluorophenyl)-5-(2-phenoxyphenyl)-1-phenylsulfanylperoxypyrrolo[2,3-b]pyridine
CID 59811954
5-(2-Phenoxyphenyl)-1-phenylsulfanylperoxy-3-[4-(trifluoromethoxy)phenyl]pyrrolo[2,3-b]pyridine
CID 59811990
3-(3-Fluorophenyl)-5-(2-phenoxyphenyl)-1-phenylsulfanylperoxypyrrolo[2,3-b]pyridine
CID 59812094
3-(2-Fluorophenyl)-5-(2-phenoxyphenyl)-1-phenylsulfanylperoxypyrrolo[2,3-b]pyridine
CID 59812203
1-(Benzenesulfonyl)-5-(2-phenoxyphenyl)-3-[4-(trifluoromethoxy)phenyl]pyrrolo[2,3-b]pyridine
CID 140510968
3-(4-Methylphenyl)-5-(2-phenoxyphenyl)-1-phenylsulfanylperoxypyrrolo[2,3-b]pyridine;5-(2-phenoxyphenyl)-1-phenylsulfanylperoxy-3-pyridin-4-ylpyrrolo[2,3-b]pyridine;5-(2-phenoxyphenyl)-1-phenylsulfanylperoxy-3-pyrimidin-5-ylpyrrolo[2,3-b]pyridine;5-(2-phenoxyphenyl)-1-phenylsulfanylperoxy-3-[3-(trifluoromethoxy)phenyl]pyrrolo[2,3-b]pyridine;5-(2-phenoxyphenyl)-1-phenylsulfanylperoxy-3-[4-(trifluoromethoxy)phenyl]pyrrolo[2,3-b]pyridine
CID 157684658
1-Methyl-5-(2-phenoxyphenyl)-3-[3-(trifluoromethoxy)phenyl]pyrrolo[2,3-b]pyridine;1-methyl-5-(2-phenoxyphenyl)-3-[4-(trifluoromethoxy)phenyl]pyrrolo[2,3-b]pyridine;3-(3-methylphenyl)-5-(2-phenoxyphenyl)-1-phenylsulfanylperoxypyrrolo[2,3-b]pyridine;3-(4-methylphenyl)-5-(2-phenoxyphenyl)-1-phenylsulfanylperoxypyrrolo[2,3-b]pyridine;5-(2-phenoxyphenyl)-1-phenylsulfanylperoxy-3-[4-(trifluoromethoxy)phenyl]pyrrolo[2,3-b]pyridine
CID 158702150
3-(4-Methoxyphenyl)-5-(2-phenoxyphenyl)-1-phenylsulfanylperoxypyrrolo[2,3-b]pyridine;3-(2-methylphenyl)-5-(2-phenoxyphenyl)-1-phenylsulfanylperoxypyrrolo[2,3-b]pyridine;3-(3-methylphenyl)-5-(2-phenoxyphenyl)-1-phenylsulfanylperoxypyrrolo[2,3-b]pyridine;3-(4-methylphenyl)-5-(2-phenoxyphenyl)-1-phenylsulfanylperoxypyrrolo[2,3-b]pyridine;5-(2-phenoxyphenyl)-1-phenylsulfanylperoxy-3-[3-(trifluoromethoxy)phenyl]pyrrolo[2,3-b]pyridine
CID 159759601
3-(2-Phenoxyphenyl)-5-phenyl-1-phenylsulfanylperoxypyrrolo[2,3-b]pyridine
CID 57830150
3-Methyl-5-(2-phenoxyphenyl)-1-phenylsulfanylperoxypyrrolo[2,3-b]pyridine
CID 58758539
3-(4-Phenoxyphenyl)-5-phenyl-1-phenylsulfanylperoxypyrrolo[2,3-b]pyridine
CID 59811875

Frequently Asked Questions

What is the IUPAC name of 1-methyl-5-(2-phenoxyphenyl)-3-[4-(trifluoromethoxy)phenyl]pyrrolo[2,3-b]pyridine;3-(3-methylphenyl)-5-(2-phenoxyphenyl)-1-phenylsulfanylperoxypyrrolo[2,3-b]pyridine;3-(4-methylphenyl)-5-(2-phenoxyphenyl)-1-phenylsulfanylperoxypyrrolo[2,3-b]pyridine?
The IUPAC name of 1-methyl-5-(2-phenoxyphenyl)-3-[4-(trifluoromethoxy)phenyl]pyrrolo[2,3-b]pyridine;3-(3-methylphenyl)-5-(2-phenoxyphenyl)-1-phenylsulfanylperoxypyrrolo[2,3-b]pyridine;3-(4-methylphenyl)-5-(2-phenoxyphenyl)-1-phenylsulfanylperoxypyrrolo[2,3-b]pyridine (CID 90713062) is 1-methyl-5-(2-phenoxyphenyl)-3-[4-(trifluoromethoxy)phenyl]pyrrolo[2,3-b]pyridine;3-(3-methylphenyl)-5-(2-phenoxyphenyl)-1-phenylsulfanylperoxypyrrolo[2,3-b]pyridine;3-(4-methylphenyl)-5-(2-phenoxyphenyl)-1-phenylsulfanylperoxypyrrolo[2,3-b]pyridine.
What is the SMILES notation for 1-methyl-5-(2-phenoxyphenyl)-3-[4-(trifluoromethoxy)phenyl]pyrrolo[2,3-b]pyridine;3-(3-methylphenyl)-5-(2-phenoxyphenyl)-1-phenylsulfanylperoxypyrrolo[2,3-b]pyridine;3-(4-methylphenyl)-5-(2-phenoxyphenyl)-1-phenylsulfanylperoxypyrrolo[2,3-b]pyridine?
The canonical SMILES for 1-methyl-5-(2-phenoxyphenyl)-3-[4-(trifluoromethoxy)phenyl]pyrrolo[2,3-b]pyridine;3-(3-methylphenyl)-5-(2-phenoxyphenyl)-1-phenylsulfanylperoxypyrrolo[2,3-b]pyridine;3-(4-methylphenyl)-5-(2-phenoxyphenyl)-1-phenylsulfanylperoxypyrrolo[2,3-b]pyridine is Cc1ccc(-c2cn(OOSc3ccccc3)c3ncc(-c4ccccc4Oc4ccccc4)cc23)cc1.Cc1cccc(-c2cn(OOSc3ccccc3)c3ncc(-c4ccccc4Oc4ccccc4)cc23)c1.Cn1cc(-c2ccc(OC(F)(F)F)cc2)c2cc(-c3ccccc3Oc3ccccc3)cnc21.
What is the InChIKey of 1-methyl-5-(2-phenoxyphenyl)-3-[4-(trifluoromethoxy)phenyl]pyrrolo[2,3-b]pyridine;3-(3-methylphenyl)-5-(2-phenoxyphenyl)-1-phenylsulfanylperoxypyrrolo[2,3-b]pyridine;3-(4-methylphenyl)-5-(2-phenoxyphenyl)-1-phenylsulfanylperoxypyrrolo[2,3-b]pyridine?
The InChIKey is ZUKFPPVMGKGSRK-UHFFFAOYSA-N. The full InChI is InChI=1S/2C32H24N2O3S.C27H19F3N2O2/c1-23-11-10-12-24(19-23)30-22-34(36-37-38-27-15-6-3-7-16-27)32-29(30)20-25(21-33-32)28-17-8-9-18-31(28)35-26-13-4-2-5-14-26;1-23-16-18-24(19-17-23)30-22-34(36-37-38-27-12-6-3-7-13-27)32-29(30)20-25(21-33-32)28-14-8-9-15-31(28)35-26-10-4-2-5-11-26;1-32-17-24(18-11-13-21(14-12-18)34-27(28,29)30)23-15-19(16-31-26(23)32)22-9-5-6-10-25(22)33-20-7-3-2-4-8-20/h2*2-22H,1H3;2-17H,1H3.
What are the key properties of 1-methyl-5-(2-phenoxyphenyl)-3-[4-(trifluoromethoxy)phenyl]pyrrolo[2,3-b]pyridine;3-(3-methylphenyl)-5-(2-phenoxyphenyl)-1-phenylsulfanylperoxypyrrolo[2,3-b]pyridine;3-(4-methylphenyl)-5-(2-phenoxyphenyl)-1-phenylsulfanylperoxypyrrolo[2,3-b]pyridine?
1-methyl-5-(2-phenoxyphenyl)-3-[4-(trifluoromethoxy)phenyl]pyrrolo[2,3-b]pyridine;3-(3-methylphenyl)-5-(2-phenoxyphenyl)-1-phenylsulfanylperoxypyrrolo[2,3-b]pyridine;3-(4-methylphenyl)-5-(2-phenoxyphenyl)-1-phenylsulfanylperoxypyrrolo[2,3-b]pyridine has a molecular weight of 1493.70 g/mol, XLogP of 24.68, 21 rotatable bonds, 0 hydrogen bond donors, and 16 hydrogen bond acceptors.
Where does this data come from?
All data for 1-methyl-5-(2-phenoxyphenyl)-3-[4-(trifluoromethoxy)phenyl]pyrrolo[2,3-b]pyridine;3-(3-methylphenyl)-5-(2-phenoxyphenyl)-1-phenylsulfanylperoxypyrrolo[2,3-b]pyridine;3-(4-methylphenyl)-5-(2-phenoxyphenyl)-1-phenylsulfanylperoxypyrrolo[2,3-b]pyridine is sourced from PubChem (CID 90713062), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).